ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate

C11H11N3O4 — CID 170471739

IUPACethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c1-2-18-10(15)5-3-4-8-6-9(14(16)17)11(12)13-7-8/h6-7H,2,5H2,1H3,(H2,12,13)
InChIKeyGNDFUDUTVHLLKP-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.88
Rot. Bonds3

About ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate

ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate (PubChem CID 170471739) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
PubChem CID170471739
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Nameethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c1-2-18-10(15)5-3-4-8-6-9(14(16)17)11(12)13-7-8/h6-7H,2,5H2,1H3,(H2,12,13)
InChIKeyGNDFUDUTVHLLKP-UHFFFAOYSA-N
XLogP0.88
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
CID 170471391
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
CID 170471411
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate (CID 170471739) is ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1cnc(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate?
The InChIKey is GNDFUDUTVHLLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-18-10(15)5-3-4-8-6-9(14(16)17)11(12)13-7-8/h6-7H,2,5H2,1H3,(H2,12,13).
What are the key properties of ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate?
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate has a molecular weight of 249.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170471739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).